LAMMPS (8 Mar 2018)
  using 1 OpenMP thread(s) per MPI task
# ReaxFF potential for RDX system
# this run is equivalent to reax/in.reax.rdx

units		real

atom_style	charge
read_data	data.rdx
  orthogonal box = (35 35 35) to (48 48 48)
  1 by 1 by 1 MPI processor grid
  reading atoms ...
  21 atoms

pair_style      reax/c control.reax_c.rdx
pair_coeff      * * ffield.reax C H O N
Reading potential file ffield.reax with DATE: 2010-02-19

compute reax all pair reax/c

variable eb  	 equal c_reax[1]
variable ea  	 equal c_reax[2]
variable elp 	 equal c_reax[3]
variable emol 	 equal c_reax[4]
variable ev 	 equal c_reax[5]
variable epen 	 equal c_reax[6]
variable ecoa 	 equal c_reax[7]
variable ehb 	 equal c_reax[8]
variable et 	 equal c_reax[9]
variable eco 	 equal c_reax[10]
variable ew 	 equal c_reax[11]
variable ep 	 equal c_reax[12]
variable efi 	 equal c_reax[13]
variable eqeq 	 equal c_reax[14]

neighbor	2.5 bin
neigh_modify	every 10 delay 0 check no

fix		1 all nve
fix             2 all qeq/reax 1 0.0 10.0 1.0e-6 reax/c

thermo		10
thermo_style 	custom step temp epair etotal press 		v_eb v_ea v_elp v_emol v_ev v_epen v_ecoa 		v_ehb v_et v_eco v_ew v_ep v_efi v_eqeq

timestep	1.0

#dump		1 all atom 10 dump.reaxc.rdx

#dump		2 all image 25 image.*.jpg type type #		axes yes 0.8 0.02 view 60 -30
#dump_modify	2 pad 3

#dump		3 all movie 25 movie.mpg type type #		axes yes 0.8 0.02 view 60 -30
#dump_modify	3 pad 3

run		100
Neighbor list info ...
  update every 10 steps, delay 0 steps, check no
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 12.5
  ghost atom cutoff = 12.5
  binsize = 6.25, bins = 3 3 3
  2 neighbor lists, perpetual/occasional/extra = 2 0 0
  (1) pair reax/c, perpetual
      attributes: half, newton off, ghost
      pair build: half/bin/newtoff/ghost
      stencil: half/ghost/bin/3d/newtoff
      bin: standard
  (2) fix qeq/reax, perpetual, copy from (1)
      attributes: half, newton off, ghost
      pair build: copy
      stencil: none
      bin: none
Per MPI rank memory allocation (min/avg/max) = 15.28 | 15.28 | 15.28 Mbytes
Step Temp E_pair TotEng Press v_eb v_ea v_elp v_emol v_ev v_epen v_ecoa v_ehb v_et v_eco v_ew v_ep v_efi v_eqeq 
       0            0   -1884.3081   -1884.3081    27186.181   -2958.4712    79.527715   0.31082031            0    98.589783    25.846176  -0.18034154            0    16.709078   -9.1620736    938.43732   -244.79937            0    168.88402 
      10    1288.6114   -1989.6644   -1912.8422    -19456.35   -2734.6769   -15.607219   0.20177961            0    54.629556    3.1252294     -77.7067            0    14.933901   -5.8108541    843.92074   -180.43322            0    107.75935 
      20    538.95849   -1942.7037   -1910.5731   -10725.658   -2803.7395    7.9078331  0.077926702            0    81.610043   0.22951937   -57.557104            0    30.331203   -10.178049    878.99015   -159.69092            0    89.315159 
      30    463.09542   -1933.5765   -1905.9685   -33255.507   -2749.8591   -8.0154628  0.027628767            0    81.627403   0.11972403   -50.262284            0     20.82032   -9.6327022    851.88722     -149.495            0    79.205731 
      40    885.49449   -1958.9126   -1906.1228   -4814.7123    -2795.644    9.1506221    0.1374749            0    70.948046   0.24360579     -57.8627            0    19.076515   -11.141211    873.73892    -159.9939            0    92.434059 
      50     861.1646   -1954.4599   -1903.1206   -1896.7387   -2784.8446    3.8269113    0.1579328            0    79.851775    3.3492107   -78.066127            0    32.628975   -7.9565255    872.81826   -190.98565            0    114.75994 
      60     1167.785   -1971.8432   -1902.2243   -3482.6975   -2705.8638   -17.121582   0.22749067            0    44.507705     7.856069   -74.788959            0    16.256519   -4.6046602     835.8308   -188.33691            0    114.19414 
      70    1439.9947   -1989.3024   -1903.4554    23845.067   -2890.7896    31.958874   0.26671735            0    85.758608    3.1803486   -71.002907            0    24.357106   -10.311315    905.86799   -175.38482            0    106.79659 
      80    502.40024   -1930.7547   -1900.8035   -20356.557   -2703.8096   -18.663105   0.11286226            0    99.803799    2.0329394   -76.171387            0    19.236609   -6.2786041    826.47358   -166.03157            0    92.539694 
      90    749.09267   -1946.9834   -1902.3254    17798.812   -2863.7586    42.068927   0.24338042            0     96.18195   0.96181754   -69.955528            0     24.61541    -11.58277    903.68895   -190.13838            0    120.69139 
     100    1109.7046   -1968.5875   -1902.4311   -4490.6736   -2755.8953   -7.1235173   0.21757663            0    61.806405    7.0825933   -75.645487            0    20.114745   -6.2371664    863.56285   -198.56939            0    122.09923 
Loop time of 0.395195 on 1 procs for 100 steps with 21 atoms

Performance: 21.863 ns/day, 1.098 hours/ns, 253.039 timesteps/s
99.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 0.3722     | 0.3722     | 0.3722     |   0.0 | 94.18
Neigh   | 0.0098455  | 0.0098455  | 0.0098455  |   0.0 |  2.49
Comm    | 0.00047445 | 0.00047445 | 0.00047445 |   0.0 |  0.12
Output  | 0.00034022 | 0.00034022 | 0.00034022 |   0.0 |  0.09
Modify  | 0.012187   | 0.012187   | 0.012187   |   0.0 |  3.08
Other   |            | 0.0001521  |            |       |  0.04

Nlocal:    21 ave 21 max 21 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    546 ave 546 max 546 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    1096 ave 1096 max 1096 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1096
Ave neighs/atom = 52.1905
Neighbor list builds = 10
Dangerous builds not checked

Please see the log.cite file for references relevant to this simulation

Total wall time: 0:00:00
